GENERAL INFO

Title: 000224932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.658330145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3849 -3.5873 -1.1581 4.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2661 -91.3400 -91.4518 -12.2156 -4.4741 0.3642

JOB |

Energies

Energy Value Units
SCF Done: -972.658317012 Eh
Zero-point correction 0.259970 Eh
Thermal correction to Energy 0.275759 Eh
Thermal correction to Enthalpy 0.276703 Eh
Thermal correction to Gibbs Free Energy 0.217560 Eh
Sum of electronic and zero-point Energies -972.398347 Eh
Sum of electronic and thermal Energies -972.382558 Eh
Sum of electronic and thermal Enthalpies -972.381614 Eh
Sum of electronic and thermal Free Energies -972.440757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4096 -3.4656 1.4434 4.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7676 -91.2251 -91.3618 11.4438 -5.1442 -0.4497

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